Tert-butyl N-[[4-amino-7-bromo-1-(2-butoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;tert-butyl N-[[7-bromo-1-(2-butoxyethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl]methyl]-N-ethylcarbamate

C₄₈H₆₇Br₂N₉O₇ — CID 167664929

About Tert-butyl N-[[4-amino-7-bromo-1-(2-butoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;tert-butyl N-[[7-bromo-1-(2-butoxyethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl]methyl]-N-ethylcarbamate

Tert-butyl N-[[4-amino-7-bromo-1-(2-butoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;tert-butyl N-[[7-bromo-1-(2-butoxyethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl]methyl]-N-ethylcarbamate (PubChem CID 167664929) has the molecular formula C₄₈H₆₇Br₂N₉O₇ and a molecular weight of 1041.93 g/mol. Its IUPAC name is tert-butyl N-[[4-amino-7-bromo-1-(2-butoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;tert-butyl N-[[7-bromo-1-(2-butoxyethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl]methyl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[[4-amino-7-bromo-1-(2-butoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;tert-butyl N-[[7-bromo-1-(2-butoxyethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl]methyl]-N-ethylcarbamate
• PubChem CID: 167664929
• Molecular Formula: C₄₈H₆₇Br₂N₉O₇
• Molecular Weight: 1041.93 g/mol
• Exact Mass: 1039.35
• IUPAC Name: tert-butyl N-[[4-amino-7-bromo-1-(2-butoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;tert-butyl N-[[7-bromo-1-(2-butoxyethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl]methyl]-N-ethylcarbamate
• SMILES: CCCCOCCn1c(CN(CC)C(=O)OC(C)(C)C)nc2c(N)nc3cc(Br)ccc3c21.CCCCOCCn1c(CN(CC)C(=O)OC(C)(C)C)nc2c[n+]([O-])c3cc(Br)ccc3c21
• InChI: InChI=1S/C24H34BrN5O3.C24H33BrN4O4/c1-6-8-12-32-13-11-30-19(15-29(7-2)23(31)33-24(3,4)5)28-20-21(30)17-10-9-16(25)14-18(17)27-22(20)26;1-6-8-12-32-13-11-28-21(16-27(7-2)23(30)33-24(3,4)5)26-19-15-29(31)20-14-17(25)9-10-18(20)22(19)28/h9-10,14H,6-8,11-13,15H2,1-5H3,(H2,26,27);9-10,14-15H,6-8,11-13,16H2,1-5H3
• InChIKey: SMJZHLZDVCJZMY-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 179.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.93
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[[4-amino-7-bromo-1-(2-butoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;tert-butyl N-[[7-bromo-1-(2-butoxyethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl]methyl]-N-ethylcarbamate?

The IUPAC name of Tert-butyl N-[[4-amino-7-bromo-1-(2-butoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;tert-butyl N-[[7-bromo-1-(2-butoxyethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl]methyl]-N-ethylcarbamate (CID 167664929) is tert-butyl N-[[4-amino-7-bromo-1-(2-butoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;tert-butyl N-[[7-bromo-1-(2-butoxyethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl]methyl]-N-ethylcarbamate.

What is the SMILES notation for Tert-butyl N-[[4-amino-7-bromo-1-(2-butoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;tert-butyl N-[[7-bromo-1-(2-butoxyethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl]methyl]-N-ethylcarbamate?

The canonical SMILES for Tert-butyl N-[[4-amino-7-bromo-1-(2-butoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;tert-butyl N-[[7-bromo-1-(2-butoxyethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl]methyl]-N-ethylcarbamate is CCCCOCCn1c(CN(CC)C(=O)OC(C)(C)C)nc2c(N)nc3cc(Br)ccc3c21.CCCCOCCn1c(CN(CC)C(=O)OC(C)(C)C)nc2c[n+]([O-])c3cc(Br)ccc3c21.

What is the InChIKey of Tert-butyl N-[[4-amino-7-bromo-1-(2-butoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;tert-butyl N-[[7-bromo-1-(2-butoxyethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl]methyl]-N-ethylcarbamate?

The InChIKey is SMJZHLZDVCJZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34BrN5O3.C24H33BrN4O4/c1-6-8-12-32-13-11-30-19(15-29(7-2)23(31)33-24(3,4)5)28-20-21(30)17-10-9-16(25)14-18(17)27-22(20)26;1-6-8-12-32-13-11-28-21(16-27(7-2)23(30)33-24(3,4)5)26-19-15-29(31)20-14-17(25)9-10-18(20)22(19)28/h9-10,14H,6-8,11-13,15H2,1-5H3,(H2,26,27);9-10,14-15H,6-8,11-13,16H2,1-5H3.

What are the key properties of Tert-butyl N-[[4-amino-7-bromo-1-(2-butoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;tert-butyl N-[[7-bromo-1-(2-butoxyethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl]methyl]-N-ethylcarbamate?

Tert-butyl N-[[4-amino-7-bromo-1-(2-butoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;tert-butyl N-[[7-bromo-1-(2-butoxyethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl]methyl]-N-ethylcarbamate has a molecular weight of 1041.93 g/mol, XLogP of 10.66, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[[4-amino-7-bromo-1-(2-butoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;tert-butyl N-[[7-bromo-1-(2-butoxyethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl]methyl]-N-ethylcarbamate is sourced from PubChem (CID 167664929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167664929 — identifiers, structure, computed properties (public domain)

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